(S)-1,3-benzodioxol-5-yl-[(3S,4S,5R)-4-(hydroxymethyl)-5-(3,4,5-trimethoxyphenyl)oxolan-3-yl]methanol
PubChem CID: 163032387
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| Topological Polar Surface Area | 95.8 |
|---|---|
| Hydrogen Bond Donor Count | 2.0 |
| Heavy Atom Count | 30.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 533.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 4.0 |
| Iupac Name | (S)-1,3-benzodioxol-5-yl-[(3S,4S,5R)-4-(hydroxymethyl)-5-(3,4,5-trimethoxyphenyl)oxolan-3-yl]methanol |
| Prediction Hob | 1.0 |
| Xlogp | 1.8 |
| Molecular Formula | C22H26O8 |
| Prediction Swissadme | 1.0 |
| Inchi Key | AYCWAZBZIGHZRC-LYDRAKHJSA-N |
| Fcsp3 | 0.4545454545454545 |
| Logs | -3.49 |
| Rotatable Bond Count | 7.0 |
| Logd | 0.886 |
| Compound Name | (S)-1,3-benzodioxol-5-yl-[(3S,4S,5R)-4-(hydroxymethyl)-5-(3,4,5-trimethoxyphenyl)oxolan-3-yl]methanol |
| Prediction Hob Swissadme | 1.0 |
| Exact Mass | 418.163 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 418.163 |
| Hydrogen Bond Acceptor Count | 8.0 |
| Molecular Weight | 418.4 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 4.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -3.3897404000000004 |
| Inchi | InChI=1S/C22H26O8/c1-25-18-7-13(8-19(26-2)22(18)27-3)21-14(9-23)15(10-28-21)20(24)12-4-5-16-17(6-12)30-11-29-16/h4-8,14-15,20-21,23-24H,9-11H2,1-3H3/t14-,15-,20-,21+/m1/s1 |
| Smiles | COC1=CC(=CC(=C1OC)OC)[C@H]2[C@@H]([C@@H](CO2)[C@@H](C3=CC4=C(C=C3)OCO4)O)CO |
| Nring | 5.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Artemisia Rutifolia (Plant) Rel Props:Source_db:cmaup_ingredients - 2. Outgoing r'ship
FOUND_INto/from Ethulia Conyzoides (Plant) Rel Props:Source_db:cmaup_ingredients - 3. Outgoing r'ship
FOUND_INto/from Potamogeton Malaianus (Plant) Rel Props:Source_db:cmaup_ingredients